(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid

C29H32O13 — CID 162906161

IUPAC(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
SMILESCc1c(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29+/m1/s1
InChIKeyKMYUBNLNPRIIHP-TZFQDBJXSA-N
MW588.56 g/mol
LogP1.13
Rot. Bonds9

About (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid (PubChem CID 162906161) has the molecular formula C29H32O13 and a molecular weight of 588.56 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
PubChem CID162906161
Molecular FormulaC29H32O13
Molecular Weight588.56 g/mol
Exact Mass588.18
IUPAC Name(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
SMILESCc1c(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c2oc(-c3ccccc3)cc(=O)c2c1O
InChIInChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29+/m1/s1
InChIKeyKMYUBNLNPRIIHP-TZFQDBJXSA-N
XLogP1.13
TPSA213.42 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
CID 74977423
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 163028543
(3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163057190
bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
CID 162950444
(3S)-5-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 71665645
(3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163105209
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
CID 75984199
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163040327
5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5321896
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
CID 51136583
7-hydroxy-8-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 177417287
(3S)-5-[[(2R,3S,4S,5R,6S)-6-[4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162980998

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid (CID 162906161) is (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid is Cc1c(O[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C)c2oc(-c3ccccc3)cc(=O)c2c1O.
What is the InChIKey of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid?
The InChIKey is KMYUBNLNPRIIHP-TZFQDBJXSA-N. The full InChI is InChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid?
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid has a molecular weight of 588.56 g/mol, XLogP of 1.13, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 162906161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).